GENERAL INFO

Title: 000179599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -688.293088787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5681 -0.0016 0.7698 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8854 -79.5381 -85.5195 -2.5114 -2.9578 -3.4700

JOB |

Energies

Energy Value Units
SCF Done: -688.293096950 Eh
Zero-point correction 0.202386 Eh
Thermal correction to Energy 0.216193 Eh
Thermal correction to Enthalpy 0.217137 Eh
Thermal correction to Gibbs Free Energy 0.162003 Eh
Sum of electronic and zero-point Energies -688.090711 Eh
Sum of electronic and thermal Energies -688.076904 Eh
Sum of electronic and thermal Enthalpies -688.075959 Eh
Sum of electronic and thermal Free Energies -688.131094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5499 -0.0083 0.8057 1.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7017 -78.9996 -85.9322 -2.6091 -3.4647 -2.8917

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